MMsINC Database Search


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MMsINC code: MMs03032446

Type: Neutral
Formula: C₁₁H₁₃FO₂

SMILES:

FC(Cc1cc(OC)c(OC)cc1)=C

InChI:

InChI=1/C11H13FO2/c1-8(12)6-9-4-5-10(13-2)11(7-9)14-3/h4-5,7H,1,6H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5073 kcal/mol

Physical Properties
Molecular Weight: 196.221 g/mol	logS: -2.40614	SlogP: 2.83837	Reactive groups: 0

Topological Properties
Globularity: 0.0900286	Sterimol/B1: 2.97913	Sterimol/B2: 3.33533	Sterimol/B3: 3.41994
Sterimol/B4: 6.51024	Sterimol/L: 12.2981

Surface and Volume Properties
Accessible surface: 416.464	Positive charged surface: 296.711	Negative charged surface: 119.753	Volume: 194.5
Hydrophobic surface: 366.069	Hydrophilic surface: 50.395

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.